[CP2K-user] Segmentation fault with Hirshfeld CDFT
uca... at ucl.ac.uk
Tue Mar 31 16:21:31 UTC 2020
This bug has now been fixed in the latest development version of CP2K. See
On Thursday, 19 March 2020 18:31:58 UTC, Chris Ahart wrote:
> Dear all,
> When performing CDFT with Hirshfeld I am getting the following error:
> "Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference." This appears to be an issue reported previously (
> https://github.com/cp2k/cp2k/issues/560), however I am encountering it
> again in CP2K 7.1. This error occurs on both my local machine and on a
> I have found this error to be sensitive to the system and to the atoms
> included in &ATOM_GROUP, as for certain combinations of atoms CP2K runs
> while with other combinations it crashes. Becke constraint runs in all
> cases, so this is isolated to Hirshfeld. I have attached two example input
> and output files, one with an atom combination that runs while another
> which fails. I have confirmed that Hirshfeld runs for the input files
> included in the CP2K CDFT tutorial.
> Any guidance or insight to resolve this problem would be greatly
> Thank you for your help and time.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user